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RbHo(InCl3)2

Alexandria ALEX

Alex-ID: agm004962012 · Space group: R3 (#146)

Basic Information

Formula
RbHo(InCl3)2
Alex-ID
agm004962012
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
357.94
ų
Cell a
7.8728
Å
Cell b
7.8737
Å
Cell c
8.0808
Å
α angle
60.77
°
β angle
60.77
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo(InCl3)2
Rb
1.00 · 10.0%
Ho
1.00 · 10.0%
In
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.0063
eV/atom
Corrected total energy
-38.6712
eV
Raw total energy
-38.6712
eV

Electronic Structure

Indirect band gap
3.7373
eV
Direct band gap
3.9311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ho(InCl2)3 Rb2HoInCl6

Computed at

2022-07-22 08:46:40.559093

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004962012).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004962012
data_agm004962012
_cell_length_a     7.87279
_cell_length_b     7.87374
_cell_length_c     8.08076
_cell_angle_alpha  60.76916
_cell_angle_beta   60.76839
_cell_angle_gamma  59.88514
_cell_volume       357.93986
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.81178 0.81207 0.56399 1.00000
  Ho1 Ho 0.32206 0.32196 0.03378 1.00000
  In1 In 0.52567 0.52582 0.42318 1.00000
  In2 In 0.01972 0.02011 0.93983 1.00000
  Cl1 Cl 0.55781 0.20813 0.23961 1.00000
  Cl2 Cl 0.20784 0.99439 0.24057 1.00000
  Cl3 Cl 0.99404 0.55853 0.23956 1.00000
  Cl4 Cl 0.41503 0.66540 0.77763 1.00000
  Cl5 Cl 0.66616 0.14034 0.77874 1.00000
  Cl6 Cl 0.14150 0.41485 0.77830 1.00000
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